1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate

C30H58N2O6 — CID 175359462

IUPAC1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate
SMILESCCCCCCCCCCCCCCCCC(CCC(=O)OC(CO)CO)OC(=O)NCC1CCCN1C
InChIInChI=1S/C30H58N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(20-21-29(35)37-28(24-33)25-34)38-30(36)31-23-26-18-17-22-32(26)2/h26-28,33-34H,3-25H2,1-2H3,(H,31,36)
InChIKeyALOFNJGYCZNYOI-UHFFFAOYSA-N
MW542.80 g/mol
LogP5.72
Rot. Bonds24

About 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate

1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate (PubChem CID 175359462) has the molecular formula C30H58N2O6 and a molecular weight of 542.80 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate
PubChem CID175359462
Molecular FormulaC30H58N2O6
Molecular Weight542.80 g/mol
Exact Mass542.43
IUPAC Name1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate
SMILESCCCCCCCCCCCCCCCCC(CCC(=O)OC(CO)CO)OC(=O)NCC1CCCN1C
InChIInChI=1S/C30H58N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(20-21-29(35)37-28(24-33)25-34)38-30(36)31-23-26-18-17-22-32(26)2/h26-28,33-34H,3-25H2,1-2H3,(H,31,36)
InChIKeyALOFNJGYCZNYOI-UHFFFAOYSA-N
XLogP5.72
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate
CID 175155404
[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663865
diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
CID 164814086
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 68767212
undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate
CID 140912964
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
1-hydroxytetradecan-2-yl octanoate
CID 10546211
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate (CID 175359462) is 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate is CCCCCCCCCCCCCCCCC(CCC(=O)OC(CO)CO)OC(=O)NCC1CCCN1C.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate?
The InChIKey is ALOFNJGYCZNYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(20-21-29(35)37-28(24-33)25-34)38-30(36)31-23-26-18-17-22-32(26)2/h26-28,33-34H,3-25H2,1-2H3,(H,31,36).
What are the key properties of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate?
1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate has a molecular weight of 542.80 g/mol, XLogP of 5.72, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate is sourced from PubChem (CID 175359462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).